Gaussian 09 GINC-KIMIK2035 CBGUSER 000125014 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.17839999999984 0 1 AuxInfo=1/0/N:14,16,13,17,11,10,18,12,15,9,8,7,5,4,3,6,2,1/CRV:2.3,4.3,7.3,9.3,11.2,16.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s7s10;s2s11;s5s13;s1s7;s7s8;s8s15;s6s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27758.inp" -scrdir="/scratch/" chk=000125014.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 15 29 12 13 10 25 11 26 14 28 18 12 15 16 16 17 18 30 31 11 12 19 13 20 21 14 22 23 24 17 27 18 1.7278 1.3394 1.4437 1.4369 1.4266 0.9722 1.4116 0.9719 1.4169 0.9725 1.2498 1.4638 1.3694 1.3699 1.3145 1.3725 1.3968 1.0152 1.0145 1.5172 1.5296 1.0947 1.5189 1.0969 1.0939 1.5182 1.0977 1.0948 1.0936 1.375 1.0815 1.4329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 15 12 10 11 14 12 12 15 16 18 18 30 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 7 7 10 2 2 2 11 11 14 5 5 5 13 13 23 1 1 7 7 7 8 8 8 15 6 6 9 1 2 3 4 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 13 25 26 28 15 16 16 17 30 31 31 11 12 19 12 19 19 10 13 20 13 20 20 7 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 7 17 17 8 27 27 15 18 18 9 17 17 99.8014 108.3548 107.4544 107.7296 107.5766 128.0707 124.8039 107.1254 104.7535 122.0508 120.9309 117.0183 111.2218 109.237 107.076 102.8324 112.1331 114.365 113.4807 112.1256 109.0323 102.2615 109.1485 110.6364 109.45 107.5992 105.4176 113.629 107.847 112.5584 105.2034 109.7945 107.3792 113.4891 111.4081 109.3221 108.6669 107.7154 108.3604 111.6134 111.5113 108.8483 122.3806 132.6269 104.9924 111.9645 122.9346 125.1 111.1642 121.9089 126.927 118.8091 123.457 117.7244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 29 29 13 13 13 12 12 12 25 25 25 26 26 26 28 28 28 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 30 30 31 31 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 10 10 10 20 20 20 2 2 2 11 11 11 22 22 22 1 1 7 7 8 8 15 15 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 7 17 7 10 21 11 14 22 11 12 19 10 13 20 13 23 24 2 10 21 2 10 21 1 17 1 17 8 27 8 27 7 27 15 18 6 17 6 17 4 13 20 4 13 20 4 13 20 2 7 21 2 7 21 2 7 21 2 14 22 2 14 22 2 14 22 5 23 24 5 23 24 5 23 24 8 18 8 18 6 9 6 9 -25.7556 154.2415 -128.976 -5.0612 115.2677 26.4306 148.8951 -92.346 177.9833 65.1623 -59.1907 -177.3384 -62.088 60.78 -58.5572 62.5117 -179.8846 -146.1387 93.5636 -31.9404 33.8473 -86.4504 148.0456 -0.0162 179.986 179.9959 -0.002 179.9876 0.314 -0.0239 -179.6975 0.0387 179.7039 -0.04 179.9871 179.3815 0.4684 -0.5801 -179.4932 36.9547 -84.0186 158.7715 153.7595 32.7862 -84.4237 -82.9131 156.1137 38.9038 100.1035 -138.5591 -15.6044 -18.106 103.2314 -133.8139 -139.9327 -18.5953 104.3594 -158.9748 80.9763 -42.934 -37.0696 -157.1185 78.9712 79.0686 -40.9803 -164.8906 62.123 -56.5184 -178.5016 179.5302 60.8887 -61.0944 -55.4318 -174.0732 63.9437 -179.9715 -0.0003 0.0261 179.9973 -178.8939 -0.0354 1.1378 179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8439 LenP2D= 27343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.24D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 69 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00163 0.00419 0.00444 0.00483 0.01022 0.01114 0.01388 0.01501 0.01743 0.01773 0.01919 0.02187 0.02327 0.02617 0.03001 0.03784 0.03972 0.04203 0.04650 0.04992 0.05201 0.05323 0.05571 0.05646 0.05993 0.06283 0.06455 0.07004 0.07647 0.08041 0.08706 0.11609 0.11993 0.13679 0.14553 0.15163 0.15348 0.15773 0.15949 0.16318 0.16560 0.17609 0.18348 0.20035 0.20677 0.21302 0.21876 0.22308 0.23669 0.25011 0.25193 0.25651 0.26771 0.27136 0.28276 0.29238 0.30861 0.31549 0.33237 0.33734 0.34077 0.34264 0.34331 0.34421 0.34612 0.34632 0.35848 0.36365 0.37575 0.38693 0.40201 0.41125 0.42385 0.43825 0.44896 0.45118 0.45236 0.46248 0.49218 0.50650 0.52354 0.53021 0.55247 0.59472 0.61202 0.83254 RFO step: Lambda=-5.20528709D-09. 1 2 0.00045192 0.00000009 0.00000011 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.41123 2.66277 2.77086 2.82300 2.74199 1.89531 2.78449 1.86403 2.75835 1.87425 2.40180 2.75551 2.66748 2.65175 2.53065 2.66935 2.61570 1.93008 1.92268 2.95923 2.94973 2.08358 2.93805 2.09045 2.09985 2.89028 2.09393 2.10122 2.08641 2.64978 2.04976 2.80632 1.65282 1.86166 1.85080 1.94979 1.88987 2.18861 2.21866 1.87543 1.85248 2.07792 2.08118 2.12317 1.95641 1.96548 1.89008 1.80618 1.93913 1.90598 1.83804 1.95165 1.92765 1.82967 1.94313 1.96740 1.88156 1.81148 1.94752 2.01043 1.89936 1.91279 1.85750 1.85574 1.89155 2.02115 1.90188 1.93039 1.94439 1.94506 1.83629 1.91239 1.92225 1.90191 2.16968 2.27749 1.83590 1.93726 2.13501 2.21059 1.92346 2.11818 2.24152 2.16044 2.15159 1.97115 -0.61545 2.54502 -2.82219 -0.68200 1.37634 0.48332 2.64758 -1.55993 0.30227 -1.72607 2.44764 2.70025 -1.60549 0.60053 -0.95494 1.18693 -3.03758 -2.80161 1.46880 -0.68664 0.30231 -1.71047 2.41728 -0.03750 3.08922 3.13558 -0.02089 -3.08972 0.02582 0.01968 3.13522 -0.00968 -3.12383 -0.00405 3.13163 3.11427 -0.02331 0.01784 -3.11975 -0.37151 -2.43294 1.71799 1.75095 -0.31047 -2.44273 -2.48890 1.73285 -0.39940 2.72313 -1.50744 0.64087 0.60677 2.65938 -1.47549 -1.45970 0.59291 2.74123 -2.06805 2.15723 -0.03170 -0.08542 -2.14333 1.95093 2.03094 -0.02696 -2.21589 1.09088 -1.06963 3.12164 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0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00007 0.00010 0.00010 0.00009 -0.00026 -0.00026 -0.00029 0.00015 0.00018 0.00016 0.00017 0.00017 0.00019 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00006 0.00005 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00022 -0.00024 -0.00024 -0.00022 -0.00024 -0.00025 -0.00020 -0.00021 -0.00022 0.00008 0.00007 0.00009 0.00009 0.00008 0.00010 0.00006 0.00006 0.00008 0.00034 0.00034 0.00033 0.00031 0.00030 0.00030 0.00032 0.00031 0.00031 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 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-0.00033 -0.00025 -0.00030 0.00004 0.00005 0.00007 0.00006 0.00007 0.00009 0.00006 0.00007 0.00009 0.00034 0.00036 0.00040 0.00030 0.00032 0.00036 0.00036 0.00039 0.00043 -0.00008 -0.00009 -0.00007 -0.00008 -0.00008 -0.00006 -0.00010 -0.00010 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00005 0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00007 -0.00003 -0.00003 0.00003 0.00000 -0.00005 -0.00005 0.00001 0.00000 0.00005 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00008 0.00007 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00014 0.00015 0.00022 0.00024 0.00022 -0.00053 -0.00060 -0.00064 0.00027 0.00029 0.00026 0.00037 0.00033 0.00034 0.00012 0.00012 0.00012 -0.00014 -0.00015 -0.00018 -0.00010 -0.00011 -0.00014 0.00005 0.00004 0.00001 0.00001 -0.00003 -0.00006 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00002 -0.00057 -0.00050 -0.00056 -0.00053 -0.00046 -0.00052 -0.00053 -0.00046 -0.00052 0.00011 0.00012 0.00016 0.00014 0.00015 0.00019 0.00012 0.00013 0.00017 0.00068 0.00070 0.00073 0.00061 0.00063 0.00066 0.00068 0.00070 0.00073 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00010 -0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00002 3.41120 2.66280 2.77088 2.82298 2.74204 1.89532 2.78453 1.86405 2.75832 1.87425 2.40179 2.75549 2.66750 2.65174 2.53065 2.66936 2.61571 1.93008 1.92268 2.95919 2.94972 2.08357 2.93801 2.09045 2.09985 2.89029 2.09394 2.10122 2.08642 2.64978 2.04976 2.80634 1.65283 1.86173 1.85076 1.94978 1.88987 2.18859 2.21869 1.87542 1.85248 2.07791 2.08119 2.12317 1.95637 1.96555 1.89005 1.80615 1.93916 1.90598 1.83799 1.95160 1.92766 1.82968 1.94317 1.96743 1.88155 1.81149 1.94747 2.01045 1.89938 1.91279 1.85755 1.85574 1.89154 2.02107 1.90195 1.93037 1.94439 1.94506 1.83631 1.91239 1.92224 1.90190 2.16972 2.27745 1.83590 1.93727 2.13501 2.21057 1.92346 2.11819 2.24152 2.16045 2.15159 1.97114 -0.61531 2.54517 -2.82197 -0.68177 1.37657 0.48278 2.64698 -1.56056 0.30254 -1.72578 2.44790 2.70063 -1.60516 0.60087 -0.95482 1.18705 -3.03746 -2.80175 1.46865 -0.68682 0.30221 -1.71058 2.41714 -0.03745 3.08926 3.13560 -0.02088 -3.08975 0.02576 0.01968 3.13519 -0.00969 -3.12380 -0.00404 3.13162 3.11426 -0.02335 0.01788 -3.11973 -0.37209 -2.43344 1.71742 1.75042 -0.31093 -2.44325 -2.48943 1.73240 -0.39992 2.72324 -1.50733 0.64103 0.60691 2.65953 -1.47530 -1.45958 0.59304 2.74139 -2.06737 2.15793 -0.03097 -0.08482 -2.14270 1.95159 2.03162 -0.02626 -2.21516 1.09075 -1.06975 3.12153 -3.13354 0.98914 -1.10277 -0.95925 -3.11976 1.07152 3.14107 0.00594 0.01564 -3.11949 -3.05529 0.08234 0.07919 -3.06636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002317 0.000452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.584339e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 15 29 12 13 10 25 11 26 14 28 18 12 15 16 16 17 18 30 31 11 12 19 13 20 21 14 22 23 24 17 27 18 1.8051 1.4091 1.4663 1.4939 1.451 1.003 1.4735 0.9864 1.4597 0.9918 1.271 1.4582 1.4116 1.4032 1.3392 1.4126 1.3842 1.0214 1.0174 1.566 1.5609 1.1026 1.5547 1.1062 1.1112 1.5295 1.1081 1.1119 1.1041 1.4022 1.0847 1.485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 15 12 10 11 14 12 12 15 16 18 18 30 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 7 7 10 2 2 2 11 11 14 5 5 5 13 13 23 1 1 7 7 7 8 8 8 15 6 6 9 1 2 3 4 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 13 25 26 28 15 16 16 17 30 31 31 11 12 19 12 19 19 10 13 20 13 20 20 7 10 21 10 21 21 11 14 22 14 22 22 13 23 24 23 24 24 7 17 17 8 27 27 15 18 18 9 17 17 94.6999 106.6652 106.0428 111.7145 108.2814 125.3982 127.12 107.4541 106.1394 119.056 119.2431 121.6485 112.094 112.6136 108.2934 103.4863 111.1037 109.2043 105.3117 111.8213 110.4463 104.8325 111.333 112.7239 107.8054 103.7904 111.5845 115.1893 108.8255 109.5947 106.4269 106.3263 108.378 115.8035 108.9697 110.6034 111.4052 111.4436 105.2118 109.572 110.1369 108.9712 124.3137 130.4906 105.1891 110.9967 122.3269 126.6572 110.2063 121.3629 128.4299 123.784 123.2768 112.9388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 13 13 13 12 12 12 25 25 25 26 26 26 28 28 28 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 30 30 31 31 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 10 10 10 20 20 20 2 2 2 11 11 11 22 22 22 1 1 7 7 8 8 15 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 15 15 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 7 17 7 10 21 11 14 22 11 12 19 10 13 20 13 23 24 2 10 21 2 10 21 1 17 1 17 8 27 8 27 7 27 15 18 6 17 6 17 4 13 20 4 13 20 4 13 20 2 7 21 2 7 21 2 7 21 2 14 22 2 14 22 2 14 22 5 23 24 5 23 24 5 23 24 8 18 8 18 6 9 6 -35.2628 145.8188 -161.6997 -39.0759 78.8586 27.6919 151.6951 -89.3772 17.3187 -98.8966 140.2392 154.7131 -91.988 34.4077 -54.714 68.0061 -174.0405 -160.5204 84.156 -39.3416 17.321 -98.0026 138.4999 -2.1484 176.9992 179.6557 -1.1967 -177.0278 1.4792 1.1278 179.6348 -0.5547 -178.982 -0.2319 179.4292 178.4346 -1.3358 1.0221 -178.7483 -21.2862 -139.3972 98.4334 100.3221 -17.7889 -139.9583 -142.6037 99.2852 -22.8842 156.0238 -86.3701 36.7193 34.7651 152.3712 -84.5394 -83.6348 33.9713 157.0607 -118.4906 123.6 -1.8161 -4.8943 -122.8037 111.7802 116.3644 -1.5449 -126.9611 62.5027 -61.2851 178.8565 -179.5322 56.68 -63.1783 -54.9556 -178.7434 61.3982 179.9708 0.3403 0.8966 -178.734 -175.0543 4.7175 4.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.17839999999984 AuxInfo=1/0/N:14,16,13,17,11,10,18,12,15,9,8,7,5,4,3,6,2,1/CRV:2.3,4.3,7.3,9.3,11.2,16.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s7s10;s2s11;s5s13;s1s7;s7s8;s8s15;s6s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492628 0.000000 4.215141 3.208311 0.000000 6.351964 3.592999 2.726238 0.000000 7.296017 2.824175 5.307995 4.402481 0.000000 3.166272 6.525758 6.994551 8.548610 9.095741 0.000000 2.719336 2.373676 3.607000 4.648316 5.026807 4.242760 0.000000 3.969199 4.090091 5.697642 6.205103 6.142696 3.602985 2.225238 0.000000 4.797506 6.722998 7.867733 8.762411 8.878985 2.279333 4.559787 2.809043 0.000000 3.904942 2.399865 1.426624 2.449691 4.708480 6.245274 2.505471 4.433448 6.781003 0.000000 5.287664 2.348728 2.429848 1.411551 3.758134 7.344526 3.303595 4.870107 7.491927 1.517204 0.000000 3.212025 1.443684 2.411010 3.635596 4.238940 5.493049 1.463810 3.624326 6.016656 1.529623 2.381708 0.000000 5.541299 1.436945 3.018565 2.431966 2.385271 7.675777 3.437282 5.068597 7.797297 2.363831 1.518876 2.335712 0.000000 6.795564 2.418089 4.496612 3.182720 1.416931 8.574660 4.393273 5.527150 8.332622 3.731534 2.539675 3.613471 1.518162 0.000000 1.727801 3.637428 4.306574 5.771905 6.332456 2.948607 1.369400 2.266570 3.730421 3.442092 4.512030 2.547573 4.749552 5.759140 0.000000 3.865630 2.829891 4.656064 5.018975 4.934970 4.488921 1.369880 1.314544 4.090035 3.347621 3.644414 2.511647 3.754649 4.265292 2.203770 0.000000 2.844971 4.449310 5.508863 6.588198 6.882592 2.364228 2.177195 1.372537 2.422019 4.458075 5.286821 3.613648 5.548770 6.301039 1.375030 2.128575 0.000000 3.408314 5.856839 6.721543 7.930354 8.271938 1.249785 3.577833 2.452744 1.396766 5.763231 6.668617 4.975159 6.977882 7.721833 2.512208 3.501775 1.432856 0.000000 3.742576 3.291522 2.037373 2.931032 5.631473 5.794591 2.617692 4.224941 6.330731 1.094730 2.179881 2.218067 3.325077 4.547475 3.269271 3.363640 4.155879 5.341148 0.000000 5.533257 2.765059 3.337628 2.050724 4.009029 7.141190 3.266160 4.351577 6.987331 2.144030 1.096893 2.812760 2.164373 2.671573 4.473898 3.211517 4.979175 6.331962 2.389186 0.000000 2.809206 2.029912 2.463083 4.321677 4.723936 5.495723 2.078668 4.262528 6.365167 2.195490 3.241141 1.093902 2.997142 4.342105 2.707261 3.316363 3.962063 5.192090 2.877322 3.841131 0.000000 5.875811 2.052313 2.886070 2.608789 2.597830 8.316081 4.157069 5.993293 8.651133 2.772765 2.174628 2.831670 1.097683 2.147677 5.369623 4.692408 6.325008 7.732614 3.833544 3.072762 3.146592 0.000000 6.785145 2.672861 5.004072 3.662425 2.037202 8.177786 4.175851 4.883587 7.674501 3.973802 2.825159 3.759341 2.174322 1.094752 5.523426 3.717829 5.835656 7.216961 4.602412 2.523041 4.635036 3.070108 0.000000 7.634357 3.376531 4.845269 2.969390 2.044435 9.479520 5.286220 6.414184 9.220826 4.222854 2.824671 4.432157 2.172145 1.093556 6.650333 5.162532 7.205902 8.626074 4.985952 2.960796 5.162778 2.528116 1.779851 0.000000 3.553682 3.671172 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5.067340 7.328233 8.250407 2.600021 3.614820 1.485043 0.000000 4.189147 2.819630 2.079763 3.306478 5.032676 6.272348 2.649428 4.285272 6.504519 1.102583 2.216137 2.187336 3.064299 3.885864 3.506501 3.299832 4.379916 5.694113 0.000000 6.004527 3.189753 3.097836 2.129247 4.110636 8.501234 4.474394 6.306583 8.761896 2.221781 1.106216 3.346750 2.229284 2.671924 5.555461 5.088207 6.549465 7.944213 2.400390 0.000000 2.946112 2.140907 2.617200 3.180643 4.789698 5.605479 2.099203 4.283730 6.368944 2.198781 2.897544 1.111194 2.801824 4.239553 2.738291 3.348947 3.996133 5.280273 3.075790 3.943307 0.000000 5.778351 2.122076 4.069745 2.483653 2.704937 8.340905 4.200826 6.163820 8.700896 3.151151 2.182902 2.858531 1.108060 2.181700 5.345110 4.891485 6.394809 7.819838 3.953925 2.985152 2.861730 0.000000 6.979881 2.664734 4.994102 4.156404 2.133930 8.844473 4.531255 5.762300 8.492881 3.610299 2.845261 3.767126 2.171412 1.111916 5.914556 4.472878 6.520157 7.987558 3.518742 2.619255 4.592430 3.098191 0.000000 7.688627 3.395286 5.395381 3.679677 2.048247 9.979721 5.605585 7.187444 9.910965 4.236607 2.900596 4.479051 2.172777 1.104083 6.942362 5.852113 7.770937 9.254688 4.518376 2.728548 4.971842 2.531509 1.803761 0.000000 3.912295 3.944393 1.002952 1.873988 6.091290 6.977184 4.020770 6.164835 8.023898 1.978803 2.394436 2.975947 3.621983 4.956461 4.402590 5.263472 5.729579 6.863892 2.806938 3.037739 2.842359 3.807202 5.171379 5.227760 0.000000 6.297451 4.198202 3.411116 0.986403 4.997310 9.297919 5.551269 7.711846 10.022641 3.270372 2.054181 4.149925 2.975501 3.833339 6.413565 6.519434 7.661557 8.989662 4.028123 2.301494 4.127229 2.868013 4.361205 3.543775 2.673386 0.000000 4.985725 2.542784 4.944459 5.710033 4.300494 5.683888 2.184837 2.168954 4.913444 3.745163 4.448873 2.873939 3.856999 4.130904 3.303615 1.084688 3.258979 4.624014 3.446507 4.848245 3.777549 4.640910 3.718060 5.212784 5.628778 6.455687 0.000000 7.036449 2.454069 5.984377 5.091520 0.991810 8.669345 4.527891 5.553357 8.257560 4.636532 4.080985 3.914594 2.605641 2.005624 5.880960 4.338121 6.372301 7.797826 4.882111 4.448882 4.416107 2.902453 2.443049 2.874603 6.119992 5.444379 3.552048 0.000000 1.409080 4.207659 1.941188 4.131061 6.998609 4.475093 2.834818 4.573668 5.829553 2.735648 4.075841 2.746681 4.769790 6.157204 2.379261 4.155981 3.688117 4.549404 3.219008 4.846130 2.499471 5.038902 6.218416 6.802408 2.561327 5.074745 4.956876 6.655011 0.000000 5.306392 6.396936 7.203768 9.002578 8.548260 3.238962 4.424714 2.305892 1.021355 6.713234 8.014833 5.878764 7.814532 8.393693 3.902663 3.637549 2.504547 2.081415 6.305942 8.488405 6.366798 8.450011 7.955516 9.458190 8.111661 9.911526 4.315395 7.704628 6.127902 0.000000 5.547778 7.734093 7.984696 10.016362 10.089568 2.593490 5.549991 3.776133 1.017436 7.779806 9.198851 6.986140 9.132529 9.882365 4.629890 5.091581 3.337323 2.080159 7.451495 9.738656 7.283990 9.683310 9.506746 10.927408 8.882995 10.965923 5.919098 9.249516 6.593018 1.780128 0.000000 0.6893610 0.2095956 0.1693997 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8347 LenP2D= 26928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.32D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1287.60106097227 -1286.92019666448 0.680864307782 -1287.70765257714 -0.787455912658 -1287.91147854450 -0.203825967363 -1287.92496864307 -0.013490098564 -1287.95778223417 -0.032813591106 -1287.95994065685 -0.002158422675 -1287.96002039815 -0.000079741304 -1287.96003585024 -0.000015452085 -1287.96013773906 -0.000101888820 -1287.96012508879 0.000012650273 -1287.96013925362 -0.000014164832 -1287.96013967680 -0.000000423179 -1287.96013977899 -0.000000102194 -1287.96013978774 -0.000000008748 -1287.96013978902 -0.000000001277 -1287.96013978913 -0.000000000115 -1287.96013978911 0.000000000025 -1287.96013979 18 1.284633150768e+03 -6.113554605347e+03 1.999129513596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15731765e+00 -4.41754900e-01 8.94949591e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042436655 0.025773496 -0.025792814 -0.017204363 -0.019852825 -0.009514741 0.027933832 0.006723897 -0.005883778 0.008273155 0.026454976 0.008295233 0.026689373 -0.015021199 -0.017009429 -0.010964749 0.033547533 -0.017441704 0.029011993 -0.005437063 -0.003747591 -0.007769639 -0.022485925 0.011078593 0.012771120 -0.005848905 0.003760435 -0.008747197 0.010660739 0.013235575 0.001429000 -0.001380618 -0.003402574 -0.015440308 -0.007040668 -0.010348299 0.020534720 -0.003054026 0.010663248 -0.010860300 0.003363389 0.000973750 0.009655042 0.006381786 0.002533714 0.028311306 -0.023693917 0.014249195 -0.019443353 -0.001830408 0.002431990 -0.037294617 -0.024035604 0.012726340 -0.009925231 -0.006099241 0.006068849 -0.009914378 -0.008961984 0.002368816 -0.003272356 0.009824133 -0.003987563 0.007449389 0.005470367 0.001533603 -0.009069653 -0.000569445 0.013593404 0.007079242 0.001551426 0.001258828 -0.008745268 0.014271733 -0.005874397 0.013744376 -0.007440957 0.007048268 0.002998158 -0.001510086 -0.001069892 -0.011809291 -0.002395686 -0.011679489 0.022169977 0.007466188 0.006967145 0.007435555 -0.001705981 0.000599156 -0.002588878 0.006874875 -0.003633870 0.042436655 0.014050330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1288.00941737253 -1288.00943797062 -0.000020598091 -1288.00943732638 0.000000644241 -1288.00955330512 -0.000115978738 -1288.00955350123 -0.000000196112 -1288.00955342842 0.000000072812 -1288.00955358577 -0.000000157355 -1288.00955360585 -0.000000020074 -1288.00955360622 -0.000000000378 -1288.00955360629 -0.000000000063 -1288.00955360630 -0.000000000012 -1288.00955361 11 1.283091707459e+03 -6.057855754513e+03 1.972922413757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.092460 -18.830399 -18.816773 -18.802144 -18.781509 -18.711178 -14.078835 -14.001325 -13.996493 -10.028965 -10.015239 -10.000609 -9.993975 -9.988598 -9.979252 -9.973378 -9.964224 -9.929610 -7.694533 -5.717749 -5.712314 -5.703464 -1.014251 -0.994129 -0.967114 -0.954153 -0.946702 -0.920773 -0.834892 -0.803328 -0.753376 -0.737418 -0.716742 -0.660505 -0.655417 -0.605722 -0.593126 -0.578155 -0.546839 -0.531608 -0.510598 -0.506206 -0.497981 -0.480617 -0.474103 -0.464860 -0.451733 -0.435823 -0.414756 -0.411917 -0.406153 -0.400898 -0.390748 -0.385700 -0.376490 -0.354643 -0.351598 -0.339168 -0.335937 -0.326111 -0.310830 -0.300473 -0.288978 -0.275037 -0.270618 -0.248363 -0.242520 -0.240024 -0.233951 -0.206331 -0.193258 -0.180439 -0.047579 -0.036736 -0.027684 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1.504514 1.582990 1.627148 1.713483 1.741777 1.806353 5.110134 5.146762 5.178159 7.458729 22.333248 22.386129 22.466912 22.480738 22.509876 22.577443 22.581275 22.605506 22.700768 31.451300 31.479287 31.559821 41.424741 41.461013 41.500626 41.532315 41.580275 191.715931 121.095867 29.118548 29.116920 29.117813 29.118774 29.117922 22.044373 22.046581 22.045852 15.958989 15.959067 15.957985 15.957367 15.957746 15.958614 15.956068 15.955219 15.953333 18.391213 17.452001 17.458991 17.472668 2.265185 2.466511 2.618017 2.196888 2.284687 2.481860 2.043867 2.125948 1.817135 1.936513 1.875035 2.038102 1.788538 1.729613 1.580369 1.697096 1.448584 1.747914 1.632683 1.621539 1.559059 1.432104 1.502633 1.483896 1.689934 1.515933 1.534116 1.479734 1.592126 1.509560 1.548669 1.725144 1.546724 2.115083 2.055090 1.992732 1.560467 2.356318 2.109198 2.170726 2.260398 2.118116 1.958756 1.961774 2.140682 2.022960 1.891856 1.994756 1.815886 2.293431 1.921726 1.896605 1.858911 1.883470 2.212894 1.918622 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5.144061 5.048561 5.175616 13.842585 13.890953 13.860887 29.780742 57.410845 57.414624 57.403777 57.407374 57.397815 57.393727 57.386096 57.377367 57.397168 80.073746 80.073464 80.068782 105.852178 105.851830 105.844715 105.843332 105.844833 495.272138 1.283091707459D+03 PT16765.900S 2017-07-18T12:48:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.217337 -0.269638 -0.393277 -0.378804 -0.413309 -0.262941 -0.041939 -0.067319 -0.635270 -0.156317 -0.172892 -0.186675 -0.118615 -0.337717 -0.336606 -0.249013 0.123086 0.158683 0.276805 0.232460 0.297475 0.288772 0.193650 0.206993 0.345691 0.344424 0.267747 0.361568 0.045691 0.332729 0.327222 0.00000 -18.71118 -14.07884 -14.00132 -13.99649 -10.02897 -10.01524 -10.00061 -9.99398 -9.98860 -9.97925 -9.97338 -9.96422 -9.92961 -7.69453 -5.71775 -5.71231 -5.70346 -1.01425 -0.99413 -0.96711 -0.95415 -0.94670 -0.92077 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09246 -18.83040 -18.81677 -18.80214 -18.78151 -18.71118 -14.07884 -14.00132 -13.99649 -10.02897 -10.01524 -10.00061 -9.99398 -9.98860 -9.97925 -9.97338 -9.96422 -9.92961 -7.69453 -5.71775 -5.71231 -5.70346 -1.01425 -0.99413 -0.96711 -0.95415 -0.94670 -0.92077 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22733 0.97797 1.00708 1.09392 0.86080 1.80072 1.78899 1.80609 0.20942 0.21260 0.20967 0.74361 0.57722 0.79876 0.63947 0.36270 0.83936 1.13241 0.85930 0.94310 0.94372 0.95472 1.10277 1.34646 0.20295 0.35983 0.47214 1.13232 0.85949 0.94116 0.92164 1.16663 0.96768 1.31313 0.40824 0.24090 0.50492 1.13229 0.85958 0.93623 0.91808 1.05586 1.09806 1.29937 0.30549 0.38152 0.50789 1.13236 0.85948 0.94853 0.90422 1.10113 1.17729 1.15800 0.33185 0.41922 0.39452 1.13253 0.85919 0.97349 0.85781 1.26838 1.06273 1.04276 0.41947 0.26925 0.38103 1.15922 0.83099 0.83204 0.68949 0.96765 0.99181 1.12890 0.06869 0.05444 0.39528 1.15981 0.83026 0.88488 0.78149 0.97649 1.04674 0.88519 0.03280 0.22418 0.30509 1.15912 0.83130 0.82636 0.72623 0.98542 0.99582 1.16113 0.20227 0.21859 0.51633 1.17444 0.81401 0.74636 0.54666 0.86830 0.74811 0.93571 0.05783 0.06870 0.16871 1.17445 0.81405 0.74205 0.58792 0.88363 0.75534 0.90535 0.15322 0.03205 0.13066 1.17446 0.81404 0.75278 0.56840 0.76532 0.81561 0.94903 -0.01924 0.11003 0.11566 1.17446 0.81396 0.74820 0.54358 0.72760 0.89364 0.92738 0.00188 0.03857 0.16222 1.17438 0.81421 0.74333 0.62204 0.95685 0.80398 0.83618 0.20219 0.09230 0.10631 1.17436 0.81410 0.73957 0.64285 0.83523 0.86874 0.86299 0.09678 -0.02732 0.24836 1.17436 0.81426 0.77656 0.42702 0.90387 0.83884 0.84037 0.11902 0.11490 0.21771 1.17431 0.81403 0.75813 0.40944 0.91837 0.82623 0.86066 -0.04213 -0.06661 0.22770 1.17453 0.81403 0.79110 0.22943 0.89709 0.84218 0.75142 0.16060 0.04199 0.15408 0.51389 0.20264 0.51484 0.24719 0.50868 0.21479 0.50914 0.22722 0.51115 0.28947 0.51388 0.27324 0.45988 0.14461 0.47968 0.13944 0.51011 0.21527 0.48225 0.15720 0.46415 0.41036 0.48212 0.17067 0.49030 0.18588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.103229 -0.317407 -0.456100 -0.494382 -0.426596 -0.266644 -0.118513 -0.126939 -0.622578 -0.128844 -0.178731 -0.046086 -0.031492 -0.351760 -0.255636 -0.226918 0.119883 0.143554 0.283466 0.237971 0.276531 0.263639 0.199382 0.212882 0.395511 0.380885 0.274620 0.360555 0.125486 0.347211 0.323820 0.00000 3.61365097e+00 -1.88151341e-01 1.11735651e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1850 -0.4782 2.8400 9.6259 -110.6388 -117.7178 -114.9271 29.9928 4.7544 -2.4028 3.7891 -3.2899 -0.4991 29.9928 4.7544 -2.4028 148.9342 -28.9298 9.9745 23.3242 -24.1758 73.2863 28.5818 -19.9685 7.3569 -10.7602 -5213.8475 -1636.0525 -325.7118 1021.3118 11.2160 287.9498 -46.7566 -29.3702 -36.6259 -1344.2639 -1047.4184 -355.9100 -48.2968 7.9974 48.9335 0 -1288.0095536 8.411E-9 8.11E-6 2.8170866,-2.4459843,-0.3711023,22.2988821,3.5348121,-1.7863942 C01 [X(C9H13N3O5S1)] 3.613651 -0.1881513 1.1173565 @ -0.000008443 -0.000014614 0.000002107 0.000023956 -0.000000488 0.000000208 -0.000012484 0.000009847 0.000014385 -0.000006266 0.000002135 -0.000011819 0.000001215 0.000009806 0.000012124 0.000003752 -0.000016924 0.000003542 0.000021155 -0.000024292 -0.000005724 0.000002683 -0.000011507 0.000001298 0.000001376 -0.000007926 0.000004030 -0.000003350 -0.000008745 -0.000007084 -0.000003665 -0.000003715 0.000010149 -0.000022707 0.000001948 0.000006689 -0.000020619 0.000007763 -0.000002172 0.000002712 -0.000002211 -0.000010662 -0.000003845 0.000013766 0.000000579 0.000001574 0.000011387 0.000001582 0.000003955 -0.000001616 0.000001134 -0.000008960 0.000004731 -0.000007497 -0.000004077 0.000005152 -0.000001176 -0.000000588 0.000004620 0.000002069 0.000001180 -0.000000935 0.000000292 0.000004117 0.000003037 -0.000006057 0.000003222 0.000006383 0.000001038 0.000002495 0.000010027 0.000000793 0.000005344 0.000008754 -0.000005659 0.000001678 0.000008142 -0.000000866 0.000003219 -0.000002559 -0.000000608 0.000005733 0.000005460 -0.000000937 0.000000626 0.000001402 -0.000002813 0.000003876 -0.000007652 0.000000384 0.000001135 -0.000011176 0.000000670 262.17839999999984 AuxInfo=1/0/N:14,16,13,17,11,10,18,12,15,9,8,7,5,4,3,6,2,1/CRV:2.3,4.3,7.3,9.3,11.2,16.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s7s10;s2s11;s5s13;s1s7;s7s8;s8s15;s6s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000125014 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H13N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.17839999999984 0 1 AuxInfo=1/0/N:14,16,13,17,11,10,18,12,15,9,8,7,5,4,3,6,2,1/CRV:2.3,4.3,7.3,9.3,11.2,16.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s7s10;s2s11;s5s13;s1s7;s7s8;s8s15;s6s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8208.inp" -scrdir="/scratch/" chk=000125014-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000054 0.106732 0.031065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.836899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.8321091603 214 496 214 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.17839999999984 AuxInfo=1/0/N:14,16,13,17,11,10,18,12,15,9,8,7,5,4,3,6,2,1/CRV:2.3,4.3,7.3,9.3,11.2,16.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s7s10;s2s11;s5s13;s1s7;s7s8;s8s15;s6s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688081 0.000000 3.305239 3.660657 0.000000 5.325859 3.488480 2.553565 0.000000 7.543063 2.874712 6.077072 4.816624 0.000000 3.258127 6.695989 6.177205 8.319569 9.408273 0.000000 2.850250 2.362994 3.288777 4.629168 5.137276 4.381740 0.000000 4.081532 4.095665 5.317399 6.825648 6.350056 3.694580 2.260338 0.000000 4.863561 6.730721 7.124365 9.081052 9.086129 2.342608 4.569665 2.762431 0.000000 3.803518 2.382775 1.450998 2.417029 4.755486 6.330833 2.549541 4.597295 6.831733 0.000000 5.172788 2.441821 2.503376 1.473488 3.887433 7.811573 3.755813 5.787400 8.223422 1.565957 0.000000 3.288130 1.466276 2.506728 3.236511 4.311442 5.599244 1.458152 3.667814 6.016785 1.560931 2.455370 0.000000 5.561772 1.493864 3.665157 2.508290 2.469701 7.951041 3.636816 5.509851 8.130133 2.473053 1.554748 2.374432 0.000000 6.918026 2.419806 4.955567 3.676268 1.459657 9.023985 4.643103 6.126910 8.865400 3.649346 2.612792 3.640589 1.529468 0.000000 1.805146 3.704434 3.608934 5.442724 6.513768 3.055368 1.411572 2.308628 3.743149 3.410673 4.812804 2.550155 4.901394 6.017070 0.000000 4.016162 2.792749 4.497008 5.673037 5.078996 4.624718 1.403245 1.339164 4.074792 3.536120 4.560729 2.562215 4.191882 4.794238 2.269332 0.000000 2.917507 4.516610 4.874783 6.711166 7.117926 2.427338 2.235150 1.412556 2.392399 4.533615 5.913942 3.652363 5.862431 6.765564 1.402205 2.200077 0.000000 3.503643 5.988146 6.002405 8.024856 8.573735 1.270977 3.693419 2.526697 1.384170 5.874526 7.315936 5.067339 7.328233 8.250407 2.600021 3.614820 1.485043 0.000000 4.189147 2.819630 2.079763 3.306478 5.032676 6.272349 2.649428 4.285272 6.504520 1.102583 2.216137 2.187336 3.064299 3.885864 3.506500 3.299833 4.379916 5.694113 0.000000 6.004526 3.189753 3.097835 2.129247 4.110636 8.501234 4.474394 6.306583 8.761896 2.221780 1.106216 3.346750 2.229284 2.671924 5.555461 5.088207 6.549464 7.944212 2.400389 0.000000 2.946112 2.140906 2.617200 3.180643 4.789697 5.605479 2.099203 4.283729 6.368944 2.198781 2.897544 1.111194 2.801823 4.239552 2.738291 3.348947 3.996133 5.280273 3.075790 3.943307 0.000000 5.778350 2.122076 4.069745 2.483654 2.704937 8.340905 4.200826 6.163820 8.700896 3.151151 2.182902 2.858531 1.108060 2.181700 5.345110 4.891484 6.394809 7.819837 3.953925 2.985152 2.861730 0.000000 6.979880 2.664734 4.994102 4.156405 2.133930 8.844473 4.531254 5.762300 8.492881 3.610299 2.845261 3.767125 2.171412 1.111917 5.914555 4.472878 6.520156 7.987557 3.518742 2.619255 4.592429 3.098191 0.000000 7.688627 3.395286 5.395382 3.679678 2.048247 9.979721 5.605585 7.187445 9.910966 4.236608 2.900597 4.479051 2.172778 1.104083 6.942362 5.852114 7.770937 9.254688 4.518376 2.728549 4.971842 2.531509 1.803762 0.000000 3.912295 3.944393 1.002952 1.873989 6.091291 6.977184 4.020770 6.164835 8.023898 1.978803 2.394437 2.975947 3.621983 4.956462 4.402590 5.263472 5.729579 6.863892 2.806938 3.037739 2.842360 3.807203 5.171379 5.227761 0.000000 6.297451 4.198202 3.411116 0.986403 4.997310 9.297919 5.551269 7.711845 10.022641 3.270372 2.054181 4.149925 2.975501 3.833339 6.413565 6.519434 7.661556 8.989661 4.028122 2.301494 4.127229 2.868013 4.361205 3.543776 2.673387 0.000000 4.985726 2.542785 4.944459 5.710033 4.300494 5.683889 2.184837 2.168955 4.913445 3.745164 4.448873 2.873939 3.856999 4.130904 3.303616 1.084689 3.258979 4.624015 3.446507 4.848245 3.777549 4.640910 3.718059 5.212784 5.628778 6.455686 0.000000 7.036448 2.454069 5.984376 5.091521 0.991811 8.669345 4.527891 5.553356 8.257560 4.636532 4.080985 3.914593 2.605642 2.005624 5.880959 4.338121 6.372300 7.797825 4.882111 4.448882 4.416107 2.902453 2.443049 2.874603 6.119992 5.444379 3.552047 0.000000 1.409079 4.207659 1.941189 4.131062 6.998609 4.475093 2.834818 4.573667 5.829553 2.735648 4.075841 2.746681 4.769789 6.157204 2.379260 4.155981 3.688117 4.549404 3.219007 4.846130 2.499471 5.038903 6.218416 6.802408 2.561327 5.074746 4.956876 6.655011 0.000000 5.306392 6.396936 7.203768 9.002579 8.548261 3.238962 4.424714 2.305892 1.021356 6.713234 8.014834 5.878764 7.814532 8.393693 3.902664 3.637550 2.504548 2.081415 6.305943 8.488405 6.366798 8.450011 7.955516 9.458191 8.111661 9.911526 4.315396 7.704628 6.127901 0.000000 5.547779 7.734094 7.984696 10.016362 10.089569 2.593490 5.549992 3.776133 1.017436 7.779807 9.198851 6.986140 9.132529 9.882365 4.629890 5.091581 3.337323 2.080159 7.451496 9.738656 7.283991 9.683310 9.506746 10.927408 8.882995 10.965924 5.919099 9.249516 6.593018 1.780129 0.000000 C9H13N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.17839999999984 AuxInfo=1/0/N:14,16,13,17,11,10,18,12,15,9,8,7,5,4,3,6,2,1/CRV:2.3,4.3,7.3,9.3,11.2,16.1/rA:31SOOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s7s10;s2s11;s5s13;s1s7;s7s8;s8s15;s6s9s17;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6893610 0.2095956 0.1693997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8347 LenP2D= 26928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.32D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1287.70246307262 -1287.08665781895 0.615805253673 -1287.74001014907 -0.653352330123 -1287.96006373879 -0.220053589713 -1287.96602975270 -0.005966013911 -1288.00672358389 -0.040693831195 -1288.00937134211 -0.002647758214 -1288.00948907736 -0.000117735253 -1288.00952039498 -0.000031317618 -1288.00952758517 -0.000007190193 -1288.00953159471 -0.000004009543 -1288.00955642388 -0.000024829169 -1288.00955534138 0.000001082506 -1288.00955681436 -0.000001472981 -1288.00955677443 0.000000039927 -1288.00955685070 -0.000000076267 -1288.00955685337 -0.000000002672 -1288.00955685357 -0.000000000203 -1288.00955685358 -0.000000000007 -1288.00955685357 0.000000000014 -1288.00955685 20 1.283091707461e+03 -6.057855943192e+03 1.972922569718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 2.81D+02 6.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.10D+02 1.64D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 5.31D-01 6.59D-02. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 5.17D-04 2.15D-03. 80 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 9.26D-08 2.60D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 3.92D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 1.09D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.983 6.729 159.359 2.028 -14.655 89.311 311.934 7.647 321.222 5.628 -46.654 153.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.500S 2017-07-18T12:57:05.000+02:00 -88.09246 -18.83040 -18.81678 -18.80214 -18.78151 -18.71117 -14.07883 -14.00132 -13.99649 -10.02896 -10.01524 -10.00061 -9.99397 -9.98860 -9.97925 -9.97338 -9.96422 -9.92961 -7.69453 -5.71775 -5.71231 -5.70346 -1.01425 -0.99413 -0.96711 -0.95415 -0.94670 -0.92077 -0.83489 -0.80333 -0.75337 -0.73742 -0.71674 -0.66051 -0.65542 -0.60572 -0.59313 -0.57816 -0.54684 -0.53161 -0.51060 -0.50620 -0.49798 -0.48061 -0.47410 -0.46486 -0.45174 -0.43582 -0.41476 -0.41192 -0.40615 -0.40090 -0.39075 -0.38570 -0.37649 -0.35464 -0.35160 -0.33916 -0.33593 -0.32611 -0.31083 -0.30047 -0.28898 -0.27503 -0.27062 -0.24836 -0.24252 -0.24002 -0.23395 -0.20633 -0.19326 -0.18044 -0.04758 -0.03673 -0.02768 -0.00126 0.01307 0.02339 0.03183 0.05194 0.05313 0.06546 0.07809 0.08578 0.09354 0.09452 0.10048 0.11104 0.11451 0.12160 0.12240 0.13377 0.13777 0.14630 0.14928 0.15872 0.17481 0.17911 0.19282 0.20929 0.21866 0.22013 0.23337 0.24286 0.25933 0.26592 0.28301 0.28737 0.29560 0.30600 0.31133 0.31670 0.32805 0.33241 0.33872 0.34767 0.34916 0.35730 0.36353 0.38802 0.39582 0.40204 0.40699 0.41706 0.42819 0.44173 0.45269 0.46479 0.47724 0.48280 0.49119 0.49851 0.50966 0.52343 0.54465 0.54837 0.56753 0.57890 0.58315 0.60888 0.61581 0.62863 0.64159 0.65939 0.67384 0.68107 0.71869 0.72957 0.75956 0.77314 0.77450 0.79400 0.81265 0.81509 0.82211 0.83122 0.83808 0.86259 0.87115 0.87797 0.90408 0.91549 0.92049 0.93054 0.94863 0.96096 0.97283 0.98422 1.00406 1.00529 1.02317 1.05173 1.05256 1.07366 1.08385 1.09166 1.12519 1.14598 1.16225 1.17608 1.19601 1.23422 1.26517 1.36271 1.38789 1.46563 1.50455 1.58299 1.62715 1.71349 1.74178 1.80636 5.11014 5.14675 5.17815 7.45874 22.33325 22.38613 22.46691 22.48074 22.50988 22.57744 22.58128 22.60551 22.70076 31.45130 31.47929 31.55982 41.42475 41.46101 41.50063 41.53231 41.58028 191.71593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.103152 -0.317430 -0.456110 -0.494395 -0.426585 -0.266667 -0.118558 -0.126922 -0.622569 -0.128792 -0.178622 -0.045972 -0.031514 -0.351826 -0.255534 -0.226941 0.119788 0.143611 0.283437 0.237908 0.276514 0.263661 0.199392 0.212883 0.395516 0.380882 0.274629 0.360553 0.125490 0.347204 0.323817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N N N C C C C C C C C C 0.228642 -0.317430 -0.060595 -0.113513 -0.066031 -0.266667 -0.118558 -0.126922 0.048452 0.154645 0.059286 0.230542 0.232147 0.060449 -0.255534 0.047689 0.119788 0.143611 0.00000 3.62948837e+00 9.18078066e-02 1.07766100e+00 2.03982869e+02 6.72934187e+00 1.59358518e+02 2.02835948e+00 -1.46551347e+01 8.93110599e+01 -6.7334 -0.0017 -0.0005 0.0013 4.3005 7.6096 19.4689 42.9489 48.8586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3300 42.9201 48.8275 57.1119 79.0486 93.8183 123.7188 147.9662 151.2046 175.7086 198.4258 235.1879 243.6623 269.3253 312.4125 313.8337 330.2407 347.0513 384.6764 410.7060 423.8624 434.6032 472.7788 528.7074 529.2001 551.3287 570.1052 597.5772 609.8067 632.0204 638.5215 652.1261 655.5747 685.3790 763.9238 786.4413 822.4261 837.4161 858.3830 939.9901 967.1632 984.7273 993.5222 1020.4744 1024.6450 1034.7182 1040.2525 1055.4312 1069.2118 1082.3981 1098.9380 1161.9754 1172.6076 1187.7170 1210.4887 1224.7121 1231.0635 1254.1759 1260.7611 1269.5982 1301.2827 1318.5646 1334.5603 1340.5759 1352.8717 1367.3458 1372.2294 1385.4118 1397.6849 1433.0475 1457.3447 1527.7261 1571.9312 1624.6725 2175.8410 2954.9376 2965.9572 3008.2891 3021.9809 3064.3402 3067.1958 3264.7626 3371.1036 3503.5279 3557.2472 3627.5791 3676.7326 6.2477 5.8588 7.2518 6.8203 7.9153 3.8294 7.2202 7.0817 4.4698 5.8457 1.3653 5.6128 6.0968 5.2558 4.7462 3.9777 5.2181 3.7426 4.3976 8.2946 1.1819 1.1167 5.3227 1.6338 2.3049 5.9233 3.5941 1.5090 3.9592 3.4633 1.3109 2.7107 4.0642 3.8855 4.8544 1.6360 3.7128 3.7049 2.9671 2.9868 4.9006 3.0971 4.4623 3.4498 2.0924 3.5626 2.4915 3.6116 1.8145 4.6624 2.2410 1.2417 2.0290 1.3210 2.0760 1.3831 1.2450 1.7638 1.4940 1.6133 1.4569 1.6730 3.2123 1.2788 1.3875 1.4132 4.4836 1.3044 1.3943 4.6483 1.0893 5.1499 1.5555 4.8902 1.0401 1.0680 1.0845 1.0846 1.0872 1.0881 1.0958 1.0982 1.0640 1.0455 1.0660 1.0676 1.1037 0.0012 0.0064 0.0102 0.0131 0.0291 0.0199 0.0651 0.0914 0.0602 0.1063 0.0317 0.1829 0.2133 0.2246 0.2729 0.2308 0.3353 0.2656 0.3834 0.8243 0.1251 0.1243 0.7010 0.2691 0.3803 1.0608 0.6883 0.3175 0.8675 0.8151 0.3149 0.6792 1.0291 1.0754 1.6691 0.5962 1.4796 1.5307 1.2881 1.5549 2.7008 1.7695 2.5951 2.1166 1.2943 2.2473 1.5885 2.3704 1.2222 3.2184 1.5946 0.9878 1.6438 1.0980 1.7923 1.2223 1.1117 1.6346 1.3991 1.5322 1.4535 1.7138 3.3708 1.3541 1.4963 1.5568 4.9743 1.4751 1.6048 5.6243 1.3631 7.0817 2.2646 7.6051 2.9013 5.4942 5.6210 5.7831 5.8496 6.0199 6.0741 6.8967 7.1242 7.5610 7.9473 8.2776 8.7911 4.5577 0.7343 1.3673 2.4313 5.4845 9.8060 8.7363 5.7050 4.8936 14.3899 105.2315 12.6378 4.4437 13.7204 1.2095 7.1278 9.0752 5.1623 8.2317 4.8955 143.1094 70.3207 1.7688 81.6359 89.5745 2.3754 6.6208 87.2895 23.6120 14.7313 135.6404 3.2935 22.8274 72.4154 18.2368 13.0055 8.5586 20.7797 39.2237 75.3598 68.3776 79.3209 115.5787 31.9959 5.4127 53.2111 34.4608 17.4391 3.6017 8.3904 15.8289 25.3867 7.3436 18.9705 22.6048 11.6665 29.2077 94.0397 47.5190 19.7592 5.5283 39.0385 69.1917 8.9456 1.8023 96.0388 3.6071 45.0329 36.5842 41.8760 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